REMARK Name = BDB012066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.255 0.842 0.091 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.607 -0.661 0.054 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.133 -0.712 0.317 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.424 -1.418 1.648 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.263 -2.509 1.424 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.698 -3.342 2.433 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.260 -3.055 3.725 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.411 -1.965 3.978 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.766 -4.055 5.032 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.565 -2.605 0.080 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.148 -3.313 -0.344 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.986 -1.135 2.934 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.955 -1.604 -0.659 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.081 -1.482 -1.867 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.602 0.770 0.369 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.397 1.533 0.733 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.244 1.508 1.747 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.056 -1.393 -1.159 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.595 -2.625 -0.982 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.693 -3.139 0.255 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.146 -3.318 -2.061 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.962 -4.815 -1.818 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.045 -2.797 -3.348 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.388 -1.584 -3.548 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.158 -0.888 -2.465 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.168 0.711 0.232 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.068 0.368 -0.720 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.026 1.054 0.928 0.00 0.00 +0.235 C ATOM 29 O LIG 1 0.967 1.425 2.099 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.461 0.148 -0.197 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.502 0.685 0.689 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.899 1.147 1.944 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.244 1.083 2.319 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.198 0.557 1.442 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.806 0.090 0.180 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.849 -1.019 -2.244 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.962 -0.286 -1.405 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.612 0.516 1.890 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.033 0.905 2.963 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.436 -0.014 0.968 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.317 0.022 1.398 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.219 1.328 -0.938 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -3.712 2.809 -0.962 0.00 0.00 -0.005 C ATOM 44 C LIG 1 -2.551 3.818 -0.922 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -4.677 3.097 0.199 0.00 0.00 +0.013 C BRANCH 43 46 ATOM 46 C LIG 1 -4.473 3.025 -2.288 0.00 0.00 +0.219 C ATOM 47 F LIG 1 -3.635 2.798 -3.337 0.00 0.00 -0.249 F ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9